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- W4205890384 abstract "In this work, we present a novel force-based scheme to perform hybrid quantum mechanics/molecular mechanics (QM/MM) computations. The proposed scheme becomes especially relevant for the simulation of host-guest molecular systems, where the description of the explicit electronic interactions between a guest molecule and a classically described host is of key importance. To illustrate its advantages, we utilize the presented scheme in the geometry optimization of a technologically important host-guest molecular system: a pentacene-doped p-terphenyl crystal, a core component of a room-temperature MASER device. We show that, as opposed to the simpler and widely used hybrid scheme ONIOM, our Quantum-Coupling QM/MM scheme was able to reproduce explicit interactions in the minimum energy configuration for the host-guest complex. We also show that, as a result of these explicit interactions, the host-guest complex exhibits an oriented net electric dipole moment that is responsible for red-shifting the energy of the first singlet-singlet electronic excitation of pentacene." @default.
- W4205890384 created "2022-01-25" @default.
- W4205890384 creator A5036992208 @default.
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- W4205890384 date "2022-01-24" @default.
- W4205890384 modified "2023-10-06" @default.
- W4205890384 title "QM/MM optimization with quantum coupling: Host–guest interactions in a pentacene-doped <i>p</i>-terphenyl crystal" @default.
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- W4205890384 doi "https://doi.org/10.1063/5.0079788" @default.
- W4205890384 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/35105093" @default.
- W4205890384 hasPublicationYear "2022" @default.
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